Dear Thierry I faced the same Cholesky problem in my calculation. Although, I calculated 2000 bands. The problem was gone when we used 'cg' diagonalization. I also reduced the convergence threshold to 1d-8. Although, the simulation became very slow, possibly due to 'cg' diagonalization.
Thanks Kanak _______________________________________ Kanak Datta Graduate Student Electrical Engineering and Computer Science University of Michigan, Ann Arbor On Wed, Apr 5, 2017 at 11:22 AM, Thierry Clette <[email protected] > wrote: > Hello, > > I want to do some nscf calculations in order to compute GW corrections > afterwards. I know that I need a lot of bands to converge, around 3000 (I > already did some convergence studies in another code). > A example of an input is attached. > This seems to be a problem for the code, as when I go higher than about > 500 bands, I get the ¨error computing cholesky¨, which means the > diagonalization fails. > > I read a lot of different topics in the mailing list reporting this > problem, with various solutions such as : > - parallelization on bands > - CG diagonalization > - bigger ¨diago_thr_init¨ (even if I need to be quite precise in the end) > - beginning from a previous calculation with ~500 bands. > > I tried different things and it still didn't work. BTW, I know the > calculation is possible, because I did it without problems in Abinit with > the same parameters (Abinit seems to work differently). > > At this stage, I really don't know what I should do. Has someone already > done successful calculations with so many bands ? > > Thanks in advance, > > Thierry Clette > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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